12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate

C21H19O12- — CID 58831368

IUPAC12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate
SMILESCC1(C)OC(=O)C(=C/C=C/C2=C([O-])OC3(CCC4(CC3)OC(=O)CC(=O)O4)OC2=O)C(=O)O1
InChIInChI=1S/C21H20O12/c1-19(2)30-15(24)11(16(25)31-19)4-3-5-12-17(26)32-21(33-18(12)27)8-6-20(7-9-21)28-13(22)10-14(23)29-20/h3-5,26H,6-10H2,1-2H3/p-1/b5-3+
InChIKeyFMBOQJMRPTYINV-HWKANZROSA-M
MW463.37 g/mol
LogP-0.09
Rot. Bonds2

About 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate

12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate (PubChem CID 58831368) has the molecular formula C21H19O12- and a molecular weight of 463.37 g/mol. Its IUPAC name is 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate.

Molecular Properties

Compound Name12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate
PubChem CID58831368
Molecular FormulaC21H19O12-
Molecular Weight463.37 g/mol
Exact Mass463.09
IUPAC Name12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate
SMILESCC1(C)OC(=O)C(=C/C=C/C2=C([O-])OC3(CCC4(CC3)OC(=O)CC(=O)O4)OC2=O)C(=O)O1
InChIInChI=1S/C21H20O12/c1-19(2)30-15(24)11(16(25)31-19)4-3-5-12-17(26)32-21(33-18(12)27)8-6-20(7-9-21)28-13(22)10-14(23)29-20/h3-5,26H,6-10H2,1-2H3/p-1/b5-3+
InChIKeyFMBOQJMRPTYINV-HWKANZROSA-M
XLogP-0.09
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.37
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate with MolForge

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Related Compounds

12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-3-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-4,11,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-2-en-2-olate
CID 57648708
5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-4-olate
CID 58904219
3,12-bis[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
CID 58904220
2-methyl-5-[(1E,3E)-5-[12-[(2E,4E)-5-[4-oxido-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-ylidene]penta-1,3-dienyl]-6-oxo-2-(trifluoromethyl)-1,3-dioxin-4-olate
CID 59705935
3-[(2E,4E)-5-[4-hydroxy-2-methyl-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
CID 59705936
3,12-Bis[5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
CID 72458374
[1,1,1-trifluoro-2-(1-hydroxyethenoxy)propan-2-yl] (2Z,4E,6E)-7-[12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-2,4,11,13-tetraoxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecan-3-yl]hepta-2,4,6-trienoate
CID 89279507
3-[(2E,4E)-5-[2-(fluoromethyl)-4-hydroxy-6-oxo-2-(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-12-[(2E,4E)-5-[4-hydroxy-6-oxo-2,2-bis(trifluoromethyl)-1,3-dioxin-5-yl]penta-2,4-dienylidene]-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadecane-2,4,11,13-tetrone
CID 89279527
3-[(2E,4E)-5-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)penta-2,4-dienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 13008211
3-[(2E,4E,6E)-7-(2-hydroxy-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-3-yl)hepta-2,4,6-trienylidene]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 13008213
11-methyl-3-[(1E,3E)-5-(11-methyl-2,4-dioxo-1,5-dioxaspiro[5.5]undecan-3-ylidene)penta-1,3-dienyl]-4-oxo-1,5-dioxaspiro[5.5]undec-2-en-2-olate
CID 18335867
2-cyclohexyl-5-[(E)-3-(2-cyclohexyl-2-methyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2-methyl-6-oxo-1,3-dioxin-4-olate
CID 20754277

Frequently Asked Questions

What is the IUPAC name of 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate?
The IUPAC name of 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate (CID 58831368) is 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate.
What is the SMILES notation for 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate?
The canonical SMILES for 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate is CC1(C)OC(=O)C(=C/C=C/C2=C([O-])OC3(CCC4(CC3)OC(=O)CC(=O)O4)OC2=O)C(=O)O1.
What is the InChIKey of 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate?
The InChIKey is FMBOQJMRPTYINV-HWKANZROSA-M. The full InChI is InChI=1S/C21H20O12/c1-19(2)30-15(24)11(16(25)31-19)4-3-5-12-17(26)32-21(33-18(12)27)8-6-20(7-9-21)28-13(22)10-14(23)29-20/h3-5,26H,6-10H2,1-2H3/p-1/b5-3+.
What are the key properties of 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate?
12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate has a molecular weight of 463.37 g/mol, XLogP of -0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(E)-3-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)prop-1-enyl]-2,4,13-trioxo-1,5,10,14-tetraoxadispiro[5.2.59.26]hexadec-11-en-11-olate is sourced from PubChem (CID 58831368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).